(2R)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(1-methylindazol-3-yl)methyl]butanoic acid

C30H41N5O3 — CID 157482257

About (2R)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(1-methylindazol-3-yl)methyl]butanoic acid

(2R)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(1-methylindazol-3-yl)methyl]butanoic acid (PubChem CID 157482257) has the molecular formula C30H41N5O3 and a molecular weight of 519.69 g/mol. Its IUPAC name is (2R)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(1-methylindazol-3-yl)methyl]butanoic acid.

Molecular Properties

• Compound Name: (2R)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(1-methylindazol-3-yl)methyl]butanoic acid
• PubChem CID: 157482257
• Molecular Formula: C30H41N5O3
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.32
• IUPAC Name: (2R)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(1-methylindazol-3-yl)methyl]butanoic acid
• SMILES: CC(=O)NCCN(CCCCc1ccc2c(n1)CCCC2)CC[C@H](Cc1nn(C)c2ccccc12)C(=O)O
• InChI: InChI=1S/C30H41N5O3/c1-22(36)31-17-20-35(18-8-7-10-25-15-14-23-9-3-5-12-27(23)32-25)19-16-24(30(37)38)21-28-26-11-4-6-13-29(26)34(2)33-28/h4,6,11,13-15,24H,3,5,7-10,12,16-21H2,1-2H3,(H,31,36)(H,37,38)/t24-/m1/s1
• InChIKey: YGIVUJQLIWJYRE-XMMPIXPASA-N
• XLogP: 3.94
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(1-methylindazol-3-yl)methyl]butanoic acid?

The IUPAC name of (2R)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(1-methylindazol-3-yl)methyl]butanoic acid (CID 157482257) is (2R)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(1-methylindazol-3-yl)methyl]butanoic acid.

What is the SMILES notation for (2R)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(1-methylindazol-3-yl)methyl]butanoic acid?

The canonical SMILES for (2R)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(1-methylindazol-3-yl)methyl]butanoic acid is CC(=O)NCCN(CCCCc1ccc2c(n1)CCCC2)CC[C@H](Cc1nn(C)c2ccccc12)C(=O)O.

What is the InChIKey of (2R)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(1-methylindazol-3-yl)methyl]butanoic acid?

The InChIKey is YGIVUJQLIWJYRE-XMMPIXPASA-N. The full InChI is InChI=1S/C30H41N5O3/c1-22(36)31-17-20-35(18-8-7-10-25-15-14-23-9-3-5-12-27(23)32-25)19-16-24(30(37)38)21-28-26-11-4-6-13-29(26)34(2)33-28/h4,6,11,13-15,24H,3,5,7-10,12,16-21H2,1-2H3,(H,31,36)(H,37,38)/t24-/m1/s1.

What are the key properties of (2R)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(1-methylindazol-3-yl)methyl]butanoic acid?

(2R)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(1-methylindazol-3-yl)methyl]butanoic acid has a molecular weight of 519.69 g/mol, XLogP of 3.94, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(1-methylindazol-3-yl)methyl]butanoic acid is sourced from PubChem (CID 157482257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).